7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 492085
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)C1(c3ccc(cc3)OC)CCCC1)CCC2)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C21H28N2O4/c1-22-14-20(27-19(22)25)10-5-13-23(15-20)18(24)21(11-3-4-12-21)16-6-8-17(26-2)9-7-16/h6-9H,3-5,10-15H2,1-2H3
• InChIKey: OEUNJXCUINWDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.700782
• LogD (pH = 7.4): 2.7007828
• Log P: 2.7007828
• 摩尔折射率: 100.9654 cm^3
• 极化性: 39.565655 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.33
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3